N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol

C28H34F3N3O4S — CID 145315180

IUPACN-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(OC4CCN(CC(F)(F)F)CC4)nc(C)cc3c2)cc1.CO
InChIInChI=1S/C27H30F3N3O3S.CH4O/c1-3-37(35)23-7-4-19(5-8-23)16-31-25(34)20-6-9-24-21(15-20)14-18(2)32-26(24)36-22-10-12-33(13-11-22)17-27(28,29)30;1-2/h4-9,14-15,22H,3,10-13,16-17H2,1-2H3,(H,31,34);2H,1H3
InChIKeyYYRQNRKNDOXLSL-UHFFFAOYSA-N
MW565.66 g/mol
LogP4.61
Rot. Bonds8

About N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol

N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol (PubChem CID 145315180) has the molecular formula C28H34F3N3O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol.

Molecular Properties

Compound NameN-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol
PubChem CID145315180
Molecular FormulaC28H34F3N3O4S
Molecular Weight565.66 g/mol
Exact Mass565.22
IUPAC NameN-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol
SMILESCCS(=O)c1ccc(CNC(=O)c2ccc3c(OC4CCN(CC(F)(F)F)CC4)nc(C)cc3c2)cc1.CO
InChIInChI=1S/C27H30F3N3O3S.CH4O/c1-3-37(35)23-7-4-19(5-8-23)16-31-25(34)20-6-9-24-21(15-20)14-18(2)32-26(24)36-22-10-12-33(13-11-22)17-27(28,29)30;1-2/h4-9,14-15,22H,3,10-13,16-17H2,1-2H3,(H,31,34);2H,1H3
InChIKeyYYRQNRKNDOXLSL-UHFFFAOYSA-N
XLogP4.61
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332645
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332646
4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
CID 135332698
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332736
N-[(2R)-2-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332737
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332764
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332811
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332812
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332819
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 141529948
N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315101

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol?
The IUPAC name of N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol (CID 145315180) is N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol.
What is the SMILES notation for N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol?
The canonical SMILES for N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol is CCS(=O)c1ccc(CNC(=O)c2ccc3c(OC4CCN(CC(F)(F)F)CC4)nc(C)cc3c2)cc1.CO.
What is the InChIKey of N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol?
The InChIKey is YYRQNRKNDOXLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3S.CH4O/c1-3-37(35)23-7-4-19(5-8-23)16-31-25(34)20-6-9-24-21(15-20)14-18(2)32-26(24)36-22-10-12-33(13-11-22)17-27(28,29)30;1-2/h4-9,14-15,22H,3,10-13,16-17H2,1-2H3,(H,31,34);2H,1H3.
What are the key properties of N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol?
N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol has a molecular weight of 565.66 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfinylphenyl)methyl]-3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyisoquinoline-6-carboxamide;methanol is sourced from PubChem (CID 145315180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).